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[WIP] Add explicit deletion to contexts in ContextCache on empty
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#690 opened Apr 20, 2023 · Updated Sep 9, 2026
6
Should equilibration iterations and effective production iterations be integers?
choderalab/openmmtools#715 · opened on Sep 9, 2023 · 0.28.0
2
Re-evaluate the slowness of slow tests
choderalab/openmmtools#748 · opened on Sep 12, 2024 · 0.28.0
Define support policy for OpenMM versions
choderalab/openmmtools#747 · opened on Sep 12, 2024 · 0.28.0
2
Create nonequilibrium multi state sampler
choderalab/openmmtools#541 · opened on Feb 1, 2022 · 0.28.0
1
Test MultiStateSampler._offline_analysis
choderalab/openmmtools#594 · opened on Jun 8, 2022 · 0.28.0
Renaming (or aliasing?) online_analysis_interval
choderalab/openmmtools#595 · opened on Jun 8, 2022 · 0.28.0
1
Resuming and basic tests with MPI context
choderalab/openmmtools#603 · opened on Jul 13, 2022 · 0.28.0
2
Port notebook analysis from Yank
choderalab/openmmtools#607 · opened on Jul 18, 2022 · 0.28.0
File locking error when resuming a parallel tempering simulation on environment with MPI
choderalab/openmmtools#624 · opened on Sep 12, 2022 · 0.28.0
10
Eliminate FireMinimizer in multistate sampler.
choderalab/openmmtools#645 · opened on Jan 10, 2023 · 0.28.0
Store a subset of the particles in the simulation
choderalab/openmmtools#651 · opened on Feb 7, 2023 · 0.28.0
Change test framework to pytest
choderalab/openmmtools#661 · opened on Mar 13, 2023 · 0.28.0
2
Create analysis module/notebook
choderalab/openmmtools#678 · opened on Apr 4, 2023 · 0.28.0
1
Ensure ContextCache deletes all Context objects when it cleans up
choderalab/openmmtools#688 · opened on Apr 19, 2023 · 0.28.0
[ENH] Expose swap attempts for ReplicaExchangeSampler
choderalab/openmmtools#696 · opened on May 13, 2023 · 0.28.0
3
Option for reporter to not create checkpoints
choderalab/openmmtools#703 · opened on Jun 5, 2023 · 0.28.0
Integrate hybrid topology factories into openmmtools
choderalab/openmmtools#722 · opened on Dec 4, 2023 · 0.28.0
1

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0.28.0

[WIP] Add explicit deletion to contexts in ContextCache on empty

Should equilibration iterations and effective production iterations be integers?

Re-evaluate the slowness of slow tests

Define support policy for OpenMM versions

Create nonequilibrium multi state sampler

Test `MultiStateSampler._offline_analysis`

Renaming (or aliasing?) `online_analysis_interval`

Resuming and basic tests with MPI context

Port notebook analysis from Yank

File locking error when resuming a parallel tempering simulation on environment with MPI

Eliminate `FireMinimizer` in multistate sampler.

Store a subset of the particles in the simulation

Change test framework to pytest

Create analysis module/notebook

Ensure ContextCache deletes all Context objects when it cleans up

[ENH] Expose swap attempts for ReplicaExchangeSampler

Option for reporter to not create checkpoints

Integrate hybrid topology factories into openmmtools

Issues